[4-(2-chlorophenoxy)-2-(4-fluorophenyl)pyrimidin-5-yl] hydrogen carbonate

C17H10ClFN2O4 — CID 69388959

IUPAC[4-(2-chlorophenoxy)-2-(4-fluorophenyl)pyrimidin-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1cnc(-c2ccc(F)cc2)nc1Oc1ccccc1Cl
InChIInChI=1S/C17H10ClFN2O4/c18-12-3-1-2-4-13(12)24-16-14(25-17(22)23)9-20-15(21-16)10-5-7-11(19)8-6-10/h1-9H,(H,22,23)
InChIKeyIIADQANNSFCVFB-UHFFFAOYSA-N
MW360.73 g/mol
LogP4.79
Rot. Bonds4

About [4-(2-chlorophenoxy)-2-(4-fluorophenyl)pyrimidin-5-yl] hydrogen carbonate

[4-(2-chlorophenoxy)-2-(4-fluorophenyl)pyrimidin-5-yl] hydrogen carbonate (PubChem CID 69388959) has the molecular formula C17H10ClFN2O4 and a molecular weight of 360.73 g/mol. Its IUPAC name is [4-(2-chlorophenoxy)-2-(4-fluorophenyl)pyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-(2-chlorophenoxy)-2-(4-fluorophenyl)pyrimidin-5-yl] hydrogen carbonate
PubChem CID69388959
Molecular FormulaC17H10ClFN2O4
Molecular Weight360.73 g/mol
Exact Mass360.03
IUPAC Name[4-(2-chlorophenoxy)-2-(4-fluorophenyl)pyrimidin-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1cnc(-c2ccc(F)cc2)nc1Oc1ccccc1Cl
InChIInChI=1S/C17H10ClFN2O4/c18-12-3-1-2-4-13(12)24-16-14(25-17(22)23)9-20-15(21-16)10-5-7-11(19)8-6-10/h1-9H,(H,22,23)
InChIKeyIIADQANNSFCVFB-UHFFFAOYSA-N
XLogP4.79
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.73
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenoxy)-2-(4-fluorophenyl)pyrimidin-5-yl] hydrogen carbonate?
The IUPAC name of [4-(2-chlorophenoxy)-2-(4-fluorophenyl)pyrimidin-5-yl] hydrogen carbonate (CID 69388959) is [4-(2-chlorophenoxy)-2-(4-fluorophenyl)pyrimidin-5-yl] hydrogen carbonate.
What is the SMILES notation for [4-(2-chlorophenoxy)-2-(4-fluorophenyl)pyrimidin-5-yl] hydrogen carbonate?
The canonical SMILES for [4-(2-chlorophenoxy)-2-(4-fluorophenyl)pyrimidin-5-yl] hydrogen carbonate is O=C(O)Oc1cnc(-c2ccc(F)cc2)nc1Oc1ccccc1Cl.
What is the InChIKey of [4-(2-chlorophenoxy)-2-(4-fluorophenyl)pyrimidin-5-yl] hydrogen carbonate?
The InChIKey is IIADQANNSFCVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2O4/c18-12-3-1-2-4-13(12)24-16-14(25-17(22)23)9-20-15(21-16)10-5-7-11(19)8-6-10/h1-9H,(H,22,23).
What are the key properties of [4-(2-chlorophenoxy)-2-(4-fluorophenyl)pyrimidin-5-yl] hydrogen carbonate?
[4-(2-chlorophenoxy)-2-(4-fluorophenyl)pyrimidin-5-yl] hydrogen carbonate has a molecular weight of 360.73 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenoxy)-2-(4-fluorophenyl)pyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 69388959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).